N-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-(4-nitrophenyl)cyclobutane-1-carboxamide

C19H17FN2O3 — CID 138544073

IUPACN-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-(4-nitrophenyl)cyclobutane-1-carboxamide
SMILESO=C(NC1Cc2ccc(F)cc21)C1(c2ccc([N+](=O)[O-])cc2)CCC1
InChIInChI=1S/C19H17FN2O3/c20-14-5-2-12-10-17(16(12)11-14)21-18(23)19(8-1-9-19)13-3-6-15(7-4-13)22(24)25/h2-7,11,17H,1,8-10H2,(H,21,23)
InChIKeyRPPARYBAWISWPS-UHFFFAOYSA-N
MW340.35 g/mol
LogP3.57
Rot. Bonds4

About N-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-(4-nitrophenyl)cyclobutane-1-carboxamide

N-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-(4-nitrophenyl)cyclobutane-1-carboxamide (PubChem CID 138544073) has the molecular formula C19H17FN2O3 and a molecular weight of 340.35 g/mol. Its IUPAC name is N-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-(4-nitrophenyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-(4-nitrophenyl)cyclobutane-1-carboxamide
PubChem CID138544073
Molecular FormulaC19H17FN2O3
Molecular Weight340.35 g/mol
Exact Mass340.12
IUPAC NameN-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-(4-nitrophenyl)cyclobutane-1-carboxamide
SMILESO=C(NC1Cc2ccc(F)cc21)C1(c2ccc([N+](=O)[O-])cc2)CCC1
InChIInChI=1S/C19H17FN2O3/c20-14-5-2-12-10-17(16(12)11-14)21-18(23)19(8-1-9-19)13-3-6-15(7-4-13)22(24)25/h2-7,11,17H,1,8-10H2,(H,21,23)
InChIKeyRPPARYBAWISWPS-UHFFFAOYSA-N
XLogP3.57
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-(4-nitrophenyl)cyclobutane-1-carboxamide?
The IUPAC name of N-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-(4-nitrophenyl)cyclobutane-1-carboxamide (CID 138544073) is N-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-(4-nitrophenyl)cyclobutane-1-carboxamide.
What is the SMILES notation for N-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-(4-nitrophenyl)cyclobutane-1-carboxamide?
The canonical SMILES for N-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-(4-nitrophenyl)cyclobutane-1-carboxamide is O=C(NC1Cc2ccc(F)cc21)C1(c2ccc([N+](=O)[O-])cc2)CCC1.
What is the InChIKey of N-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-(4-nitrophenyl)cyclobutane-1-carboxamide?
The InChIKey is RPPARYBAWISWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O3/c20-14-5-2-12-10-17(16(12)11-14)21-18(23)19(8-1-9-19)13-3-6-15(7-4-13)22(24)25/h2-7,11,17H,1,8-10H2,(H,21,23).
What are the key properties of N-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-(4-nitrophenyl)cyclobutane-1-carboxamide?
N-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-(4-nitrophenyl)cyclobutane-1-carboxamide has a molecular weight of 340.35 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-(4-nitrophenyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 138544073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).